27134136
  -OEChem-04162405173D

 36 38  0     0  0  0  0  0  0999 V2000
    1.6203    2.0557    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -2.0537    0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    4.0331    0.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581   -0.5956   -0.1465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658    0.2703    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967   -1.5807   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645   -0.7162    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -1.9342    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.1453   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    0.8135   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    0.0220   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    2.1290   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259    0.6707    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -1.3568   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    2.8277    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -0.0062    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -2.0492   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -1.3749    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532   -1.2999    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843    0.9663    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    0.8475    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -2.4610   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301   -1.1501   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -1.0048    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530   -0.2891    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804   -2.1571    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -2.8134    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -0.5194   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452    0.8798   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.7434   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -1.9312   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542    0.5819    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101   -3.1187   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871   -1.9978    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432   -0.8683    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -0.5443    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27134136

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
3
15
9
17
19
12
22
16
14
18
20
4
2
13
11
7
8
10
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.23
10 -0.17
11 0.03
12 -0.14
13 0.08
14 -0.15
15 0.71
16 -0.15
17 -0.15
18 0.08
19 0.28
2 -0.36
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.81
5 0.27
6 0.27
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
5 4 5 6 7 8 rings
6 1 10 11 12 13 15 rings
6 11 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
019E08B800000001

> <PUBCHEM_MMFF94_ENERGY>
61.1689

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 17838328937035062776
108231 29 18334856121305392202
10906281 52 18055633906618655509
11578080 2 17200758286516975297
11582403 64 15808816268314192973
11796584 16 17095232592967791931
12251169 10 18273500070041331647
12553582 1 18413113844158750583
12633257 1 18339654399119216739
12714826 92 17749666294939351231
12824470 246 17387123183430617970
13103583 49 18341630195707434611
13140716 1 18341046307503900512
13533116 47 18192720162425454203
13544653 18 18260548913528809718
13583140 156 13542167386311812718
14022349 108 18269551805100183712
14787075 74 18186523224348692674
14790565 3 17905330985108967636
15422964 175 18340208466563168814
15475509 84 18130798815227661409
15501101 241 18261957461239056949
15527383 91 18411143532623019187
16945 1 18267854171826181901
17492 89 18122063363059844235
1813 80 18272101478038611142
18785283 64 18045499978749864308
19591789 44 17616255123232810372
20028762 73 18058727047708498935
20645477 70 18118668041103545855
20671657 1 18124881410738490997
20681677 274 18192438678537010107
20739085 24 18341619243366710448
21029758 27 18410572873213922660
21041028 32 18412265016903003004
21061003 4 18409163312128679679
21524375 3 17410218730115081397
2255824 54 18196380444443357789
22950370 63 18411429392666724838
2297311 6 18340778031499618022
23402539 116 18187923933073828274
2748010 2 18197191733880389620
3091708 16 9139175297686578304
31174 14 18264203784969394101
314173 85 18342178821412114894
3286 77 18261959643230252943
3421961 26 18337953501479658769
458136 41 17902521715498123629
5104073 3 18125707995356060690
58807428 26 17693638717262749688
7097593 13 18271254906110049449
7364860 26 18267588103102734173
81228 2 17979359651038563293

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
8.26
3.28
0.99
0.91
3.3
-0.05
-7.43
-3.15
-1.2
-0.22
0.69
-0.16
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.998

> <PUBCHEM_SHAPE_VOLUME>
204.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$